(1,3-dichloroindol-2-yl) octanoate

C16H19Cl2NO2 — CID 66912478

IUPAC(1,3-dichloroindol-2-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c(Cl)c2ccccc2n1Cl
InChIInChI=1S/C16H19Cl2NO2/c1-2-3-4-5-6-11-14(20)21-16-15(17)12-9-7-8-10-13(12)19(16)18/h7-10H,2-6,11H2,1H3
InChIKeyPIOMIQMDQREBAP-UHFFFAOYSA-N
MW328.24 g/mol
LogP5.56
Rot. Bonds7

About (1,3-dichloroindol-2-yl) octanoate

(1,3-dichloroindol-2-yl) octanoate (PubChem CID 66912478) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is (1,3-dichloroindol-2-yl) octanoate.

Molecular Properties

Compound Name(1,3-dichloroindol-2-yl) octanoate
PubChem CID66912478
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC Name(1,3-dichloroindol-2-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c(Cl)c2ccccc2n1Cl
InChIInChI=1S/C16H19Cl2NO2/c1-2-3-4-5-6-11-14(20)21-16-15(17)12-9-7-8-10-13(12)19(16)18/h7-10H,2-6,11H2,1H3
InChIKeyPIOMIQMDQREBAP-UHFFFAOYSA-N
XLogP5.56
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.24
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-methoxyphenyl) octanoate
CID 68908014
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of (1,3-dichloroindol-2-yl) octanoate?
The IUPAC name of (1,3-dichloroindol-2-yl) octanoate (CID 66912478) is (1,3-dichloroindol-2-yl) octanoate.
What is the SMILES notation for (1,3-dichloroindol-2-yl) octanoate?
The canonical SMILES for (1,3-dichloroindol-2-yl) octanoate is CCCCCCCC(=O)Oc1c(Cl)c2ccccc2n1Cl.
What is the InChIKey of (1,3-dichloroindol-2-yl) octanoate?
The InChIKey is PIOMIQMDQREBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c1-2-3-4-5-6-11-14(20)21-16-15(17)12-9-7-8-10-13(12)19(16)18/h7-10H,2-6,11H2,1H3.
What are the key properties of (1,3-dichloroindol-2-yl) octanoate?
(1,3-dichloroindol-2-yl) octanoate has a molecular weight of 328.24 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dichloroindol-2-yl) octanoate is sourced from PubChem (CID 66912478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).